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9,19-Dimethoxy-18-methyl-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-17-ol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c9d44ca7-1167-4bb6-863a-f5fd879a85a4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 9,19-dimethoxy-18-methyl-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-17-ol
SMILES (Canonical) CC1=C(C2=C(C=C1O)OC3(CC2C4=C5C(=C(C=C4O3)OC)CCC(O5)C6=CC=CC=C6)C7=CC=CC=C7)OC
SMILES (Isomeric) CC1=C(C2=C(C=C1O)OC3(CC2C4=C5C(=C(C=C4O3)OC)CCC(O5)C6=CC=CC=C6)C7=CC=CC=C7)OC
InChI InChI=1S/C33H30O6/c1-19-24(34)16-27-29(31(19)36-3)23-18-33(38-27,21-12-8-5-9-13-21)39-28-17-26(35-2)22-14-15-25(37-32(22)30(23)28)20-10-6-4-7-11-20/h4-13,16-17,23,25,34H,14-15,18H2,1-3H3
InChI Key ZFQBRLKTMULEGI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H30O6
Molecular Weight 522.60 g/mol
Exact Mass 522.20423867 g/mol
Topological Polar Surface Area (TPSA) 66.40 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.94
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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Dracoflavan C2
194794-49-5
194794-50-8

2D Structure

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2D Structure of 9,19-Dimethoxy-18-methyl-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-17-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9022 90.22%
Caco-2 - 0.5660 56.60%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7849 78.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8825 88.25%
OATP1B3 inhibitior + 0.9519 95.19%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9940 99.40%
P-glycoprotein inhibitior + 0.9398 93.98%
P-glycoprotein substrate - 0.6711 67.11%
CYP3A4 substrate + 0.6611 66.11%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate + 0.3731 37.31%
CYP3A4 inhibition - 0.8612 86.12%
CYP2C9 inhibition - 0.8478 84.78%
CYP2C19 inhibition - 0.8190 81.90%
CYP2D6 inhibition - 0.9279 92.79%
CYP1A2 inhibition - 0.7809 78.09%
CYP2C8 inhibition + 0.8329 83.29%
CYP inhibitory promiscuity - 0.6930 69.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5115 51.15%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.8533 85.33%
Skin irritation - 0.7879 78.79%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8169 81.69%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.9209 92.09%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.5882 58.82%
Acute Oral Toxicity (c) III 0.4760 47.60%
Estrogen receptor binding + 0.9079 90.79%
Androgen receptor binding + 0.7728 77.28%
Thyroid receptor binding + 0.7102 71.02%
Glucocorticoid receptor binding + 0.8591 85.91%
Aromatase binding + 0.5456 54.56%
PPAR gamma + 0.7879 78.79%
Honey bee toxicity - 0.8403 84.03%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.7749 77.49%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.78% 95.56%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.62% 91.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.29% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.68% 85.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.85% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.99% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.83% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.47% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.03% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.79% 93.40%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.08% 94.62%
CHEMBL4302 P08183 P-glycoprotein 1 85.38% 92.98%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.28% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.36% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.36% 92.94%
CHEMBL2535 P11166 Glucose transporter 83.95% 98.75%
CHEMBL4208 P20618 Proteasome component C5 83.38% 90.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.19% 82.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.96% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.18% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.57% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.18% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.42% 94.45%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.32% 94.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Calamus draco

Cross-Links

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PubChem 53463154
LOTUS LTS0136812
wikiData Q105374580